[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C22H15Cl2F3N2O3S — CID 6186113

About [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 6186113) has the molecular formula C22H15Cl2F3N2O3S and a molecular weight of 515.34 g/mol. Its IUPAC name is [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• PubChem CID: 6186113
• Molecular Formula: C22H15Cl2F3N2O3S
• Molecular Weight: 515.34 g/mol
• Exact Mass: 514.01
• IUPAC Name: [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• SMILES: CC(OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C22H15Cl2F3N2O3S/c1-12(32-19(30)8-5-13-3-2-4-15(9-13)22(25,26)27)20(31)29-21-28-18(11-33-21)14-6-7-16(23)17(24)10-14/h2-12H,1H3,(H,28,29,31)/b8-5+
• InChIKey: WZZLLXFDSQIQQK-VMPITWQZSA-N
• XLogP: 6.72
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.34
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The IUPAC name of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 6186113) is [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

What is the SMILES notation for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The canonical SMILES for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The InChIKey is WZZLLXFDSQIQQK-VMPITWQZSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O3S/c1-12(32-19(30)8-5-13-3-2-4-15(9-13)22(25,26)27)20(31)29-21-28-18(11-33-21)14-6-7-16(23)17(24)10-14/h2-12H,1H3,(H,28,29,31)/b8-5+.

What are the key properties of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 515.34 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6186113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).